2,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide

• ChemBase编号: 569541
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7OS/c1-9-10(2)18-13-8-11(4-5-12(13)17-9)14(23)16-6-7-24-15-19-20-21-22(15)3/h4-5,8H,6-7H2,1-3H3,(H,16,23)
• InChIKey: MDUPXCSVKPOHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-quinoxalinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.802607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87002647
• LogD (pH = 7.4): 0.8701026
• Log P: 0.87010354
• 摩尔折射率: 104.6095 cm^3
• 极化性: 35.60875 Å^3
• 极化表面积: 98.48 Å^2